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Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study
Ma, Xiufang1,2,3; Su, Hai-yan1,2; Deng, Huiqiu4; Li, Wei-Xue1,2
关键词Carbon Monoxide Dissociation Rhodium Manganese First-principles
刊名CATALYSIS TODAY
2011-02-02
DOI10.1016/j.cattod.2010.05.035
160期:1页:228-233
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
研究领域[WOS]Chemistry ; Engineering
关键词[WOS]FISCHER-TROPSCH SYNTHESIS ; SUPPORTED RHODIUM CATALYSTS ; TEMPERATURE METHANOL SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; BIOMASS-DERIVED SYNGAS ; CO HYDROGENATION ; SYNTHESIS GAS ; RH CATALYSTS ; HETEROGENEOUS CATALYSIS ; METAL CRYSTALLITES
英文摘要Efficient CO activation on Rh particles promoted by Mn cocatalysts is important to the activity for the conversion of the syngas (CO and H(2)) to hydrocarbon and oxygenates. To study the effect of the step edge and promotion of Mn cocatalysts on CO activation, we studied the CO dissociation on Mn-decorated Rh(1 1 1) and stepped Rh(5 5 3) surfaces using density functional theory calculations. We found that the presence of the step edge and Mn stabilizes the transition state and reaction products: compared to clean Rh(1 1 1), calculated barrier for CO dissociation on Mn-decorated Rh(5 5 3) is lowered by about 1.60 eV, and corresponding reaction energies with respect to CO in gas phase changes from endothermic (0.21 eV) to strong exothermic (-1.73 eV). The present work indicates that the addition of Mn cocatalysts and decrease of Rh particle sizes improves greatly the activity of CO dissociation. (C) 2010 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000286454100029
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142615
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat & Theoret Chem, Dalian 116023, Liaoning, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
4.Hunan Univ, Coll Phys & Microelect Sci, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China
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Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,et al. Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study[J]. CATALYSIS TODAY,2011,160(1):228-233.
APA Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,&Li, Wei-Xue.(2011).Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study.CATALYSIS TODAY,160(1),228-233.
MLA Ma, Xiufang,et al."Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study".CATALYSIS TODAY 160.1(2011):228-233.
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